methyl 3-[2-(1,3-benzodioxol-5-yl)-1,3-dithian-2-yl]-3-phenyl-propanoate

Systemtic Name: methyl 3-[2-(1,3-benzodioxol-5-yl)-1,3-dithian-2-yl]-3-phenyl-propanoate Openeye Name: methyl 3-[2-(1,3-benzodioxol-5-yl)-1,3-dithian-2-yl]-3-phenyl-propanoate CAS Name: 3-[2-(1,3-benzodioxol-5-yl)-1,3-dithian-2-yl]-3-phenylpropanoic acid methyl ester IUPAC Name: methyl 3-[2-(1,3-benzodioxol-5-yl)-1,3-dithian-2-yl]-3-phenylpropanoate Traditional Name: 3-[2-(1,3-benzodioxol-5-yl)-1,3-dithian-2-yl]-3-phenyl-propionic acid methyl ester Formula: C21H22O4S2 MolecularWeight: 402.52698

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC(C1=CC=CC=C1)C2(SCCCS2)C3=CC4=C(C=C3)OCO4

Isomeric SMILES

COC(=O)CC(C1=CC=CC=C1)C2(SCCCS2)C3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H22O4S2/c1-23-20(22)13-17(15-6-3-2-4-7-15)21(26-10-5-11-27-21)16-8-9-18-19(12-16)25-14-24-18/h2-4,6-9,12,17H,5,10-11,13-14H2,1H3